[(3-{[1-(furan-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 342578
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: C(=O)(N1CC(COc2cc(CN(Cc3cn(nc3)C)C)ccc2)CCC1)c1cocc1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1cocc1
• InChI: InChI=1S/C24H30N4O3/c1-26(14-21-12-25-27(2)15-21)13-19-5-3-7-23(11-19)31-17-20-6-4-9-28(16-20)24(29)22-8-10-30-18-22/h3,5,7-8,10-12,15,18,20H,4,6,9,13-14,16-17H2,1-2H3
• InChIKey: XLBYMEOUBCDNEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(furan-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(3-{[1-(furan-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: (3-{[1-(3-furoyl)-3-piperidinyl]methoxy}benzyl)methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46724293
• LogD (pH = 7.4): 2.175808
• Log P: 2.6595824
• 摩尔折射率: 132.2053 cm^3
• 极化性: 45.830807 Å^3
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.28
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 8